에틸4-클로로-6-플루오로퀴놀린-3-카르복실레이트

Ethyl 4-chloro-6-fluoroquinoline-3-carboxylate

HCID 1479088

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 77779-49-8
표준 SMILES: CCOC(=O)c1cnc2ccc(F)cc2c1Cl
InChIKey: PPHSOQWURBALSQ-UHFFFAOYSA-N
분자식: C12H9ClFNO2
평균 분자량: 253.65 g/mol
단동위원소 질량: 253.0305844

이름 및 식별자

우선 이름: Ethyl 4-chloro-6-fluoroquinoline-3-carboxylate
IUPAC: ethyl 4-chloro-6-fluoroquinoline-3-carboxylate
현지명: 에틸4-클로로-6-플루오로퀴놀린-3-카르복실레이트
영어명: Ethyl 4-chloro-6-fluoroquinoline-3-carboxylate
분자식: C12H9ClFNO2
분자량: 253.66

이름 및 동의어

ethyl 4-chloro-6-fluoroquinoline-3-carboxylate77779-49-8DTXSID30363155RefChem:343908DTXCID70314202MFCD00173350Ethyl 4-chloro-6-fluoro-quinoline-3-carboxylateOprea1_272552AKOS000189955ethyl 4-chloro-6-fluoroquinolin-3-carboxylateEN300-110488ETHYL4-CHLORO-6-FLUOROQUINOLINE-3-CARBOXYLATE

이름 더 보기

에틸4-클로로-6-플루오로퀴놀린-3-카르복실레이트ethyl 6-chloro-4-fluoroquinoline-3-carboxylate3-Quinolinecarboxylicacid, 4-chloro-6-fluoro-, ethyl esterJR-8798, Ethyl 4-chloro-6-fluoroquinoline-3-carboxylate, 97%

4-Chloro-6-fluoroquinoline-3-carboxylic acid ethyl esterSCHEMBL538191SCHEMBL30900720Ethyl 4-chloro-6-fluoroquinolinePPHSOQWURBALSQ-UHFFFAOYSA-NBBL028330SBB079123SB68935

데이터베이스 식별자

CAS: 77779-49-8
PubChem CID: 1479088
DTXSID: DTXSID30363155
EC Number: 676-865-9

물성

구조 계산 물성

XLogP: 3.1
극성 표면적: 39.2 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 3
무거운 원자 수: 17
형식 전하: 0
복잡도: 290

물리화학적 성질

녹는점: 62 · 62-63℃
끓는 점: 332.1 · 332.1±37.0 °C(Predicted)
밀도: 1.354 · 1.354
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
산도 계수 (pKa): 1.12 · 1.12±0.27(Predicted)
물리적 상태: solid
InChI: 1S/C12H9ClFNO2/c1-2-17-12(16)9-6-15-10-4-3-7(14)5-8(10)11(9)13/h3-6H,2H2,1H3
InChIKey: PPHSOQWURBALSQ-UHFFFAOYSA-N
SMILES: ClC1=C(C(OCC)=O)C=NC2=CC=C(F)C=C21

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (83.3%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (83.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.